Synthesis of benzimidazole derivatives as potent inhibitors for α-amylase and their molecular docking study in management of type-II diabetes

2021 ◽  
Vol 1232 ◽  
pp. 130029
Author(s):  
Shafqat Hussain ◽  
Muhammad Taha ◽  
Fazal Rahim ◽  
Shawkat Hayat ◽  
Khalid Zaman ◽  
...  
2017 ◽  
Vol 350 (7) ◽  
pp. e1600351 ◽  
Author(s):  
Ayşe Selcen Alpan ◽  
Görkem Sarıkaya ◽  
Güneş Çoban ◽  
Sülünay Parlar ◽  
Güliz Armagan ◽  
...  

Author(s):  
Ebrahim Saeedian Moghadam ◽  
Abdullah Mohammed Al-Sadi ◽  
Meysam Talebi ◽  
Massoud Amanlou ◽  
Mohsen Amini ◽  
...  

2016 ◽  
Vol 2016 ◽  
pp. 1-12 ◽  
Author(s):  
Md. Abu Saleh ◽  
Md. Solayman ◽  
Mohammad Mazharol Hoque ◽  
Mohammad A. K. Khan ◽  
Mohammed G. Sarwar ◽  
...  

In this study, mitoxantrone and its halogenated derivatives have been designed by density functional theory (DFT) to explore their structural and thermodynamical properties. The performance of these drugs was also evaluated to inhibit DNA topoisomerase type IIα(TOP2A) by molecular docking calculation. Noncovalent interactions play significant role in improving the performance of halogenated drugs. The combined quantum and molecular mechanics calculations revealed that CF3containing drug shows better preference in inhibiting the TOP2A compared to other modified drugs.


2019 ◽  
Vol 15 (4) ◽  
pp. 277-293 ◽  
Author(s):  
Vivek Asati ◽  
Piyush Ghode ◽  
Shalini Bajaj ◽  
Sanmati K. Jain ◽  
Sanjay K. Bharti

Background: In past few decades, computational chemistry has seen significant advancements in design and development of novel therapeutics. Benzimidazole derivatives showed promising anti-inflammatory activity through the inhibition of COX-2 enzyme. Objective: The structural features necessary for COX-2 inhibitory activity for a series of oxadiazole substituted benzimidazoles were explored through 3D-QSAR, combinatorial library generation (Combi Lab) and molecular docking. Methods: 3D-QSAR (using kNN-MFA (SW-FB) and PLSR (GA) methods) and Combi Lab studies were performed by using VLife MDS Molecular Design Suite. The molecular docking study was performed by using AutoDockVina. Results: Significant QSAR models generated by PLSR exhibited r2 = 0.79, q2 = 0.68 and pred_r2 = 0. 84 values whereas kNN showed q2 = 0.71 and pred_r2 = 0.84. External validation of developed models by various parameters assures their reliability and predictive efficacy. A library of 72 compounds was generated by combinatorial technique in which 11 compounds (A1-A5 and B1-B6) showed better predicted biological activity than the most active compound 27 (pIC50 = 7.22) from the dataset. These compounds showed proximal interaction with amino acid residues like TYR355 and/or ARG120 on COX-2(PDB ID: 4RS0). Conclusion: The present work resulted in the design of more potent benzimidazoles as COX-2 inhibitors with good interaction as compared to reference ligand. The results of the study may be helpful in the development of novel COX-2 inhibitors for inflammatory disorders.


2020 ◽  
Vol 95 ◽  
pp. 103555 ◽  
Author(s):  
Muhammad Taha ◽  
Fazal Rahim ◽  
Khalid Zaman ◽  
Manikandan Selvaraj ◽  
Nizam Uddin ◽  
...  

2021 ◽  
Vol 57 (6) ◽  
pp. 968-975
Author(s):  
Hayat Ullah ◽  
Hafeez Ullah ◽  
M. Taha ◽  
F. Khan ◽  
F. Rahim ◽  
...  

2015 ◽  
Author(s):  
Manik Ghosh ◽  
Kamal Kant ◽  
Anoop Kumar ◽  
Padma Behera ◽  
Naresh Rangra ◽  
...  

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